trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium

C16H20F3NO3S — CID 159151267

IUPACtrifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium
SMILESCC(c1cccc2ccccc12)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H20N.CHF3O3S/c1-12(16(2,3)4)14-11-7-9-13-8-5-6-10-15(13)14;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKJIAETMCUKXRGD-UHFFFAOYSA-M
MW363.40 g/mol
LogP3.66
Rot. Bonds2

About trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium

trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium (PubChem CID 159151267) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium
PubChem CID159151267
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Nametrifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium
SMILESCC(c1cccc2ccccc12)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H20N.CHF3O3S/c1-12(16(2,3)4)14-11-7-9-13-8-5-6-10-15(13)14;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKJIAETMCUKXRGD-UHFFFAOYSA-M
XLogP3.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium (CID 159151267) is trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium is CC(c1cccc2ccccc12)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium?
The InChIKey is KJIAETMCUKXRGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N.CHF3O3S/c1-12(16(2,3)4)14-11-7-9-13-8-5-6-10-15(13)14;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium?
trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium has a molecular weight of 363.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium is sourced from PubChem (CID 159151267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).